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VITASM-ZINC04591479

 MMsINC code: MMs03953304
Type: Neutral
Formula: C24H42O6
SMILES:   O(C(=O)C(O)C(O)C(OC1CC(CCC1C(C)C)C)=O)C1CC(CCC1C(C)C)C
InChI:   InChI=1/C24H42O6/c1-13(2)17-9-7-15(5)11-19(17)29-23(27)21(25)22(26)24(28)30-20-12-16(6)8-10-18(20)14(3)4/h13-22,25-26H,7-12H2,1-6H3/t15-,16-,17+,18+,19-,20+,21-,22+/m1/s1

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Potential Energy
Epot(MMFF94)=93.6856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.594 g/mol  logS: -6.43894  SlogP: 3.7162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0688918  Sterimol/B1: 2.24816  Sterimol/B2: 3.03216  Sterimol/B3: 4.97095
  Sterimol/B4: 9.02351  Sterimol/L: 17.4022 
 
 Surface and Volume Properties
  Accessible surface: 724  Positive charged surface: 523.351  Negative charged surface: 200.649  Volume: 442.125
  Hydrophobic surface: 512.371  Hydrophilic surface: 211.629
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.